55320481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 15 15 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 12 17 15 16 14 16 9 11 14 12 18 8 10 29 30 12 31 32 13 33 34 16 35 36 19 37 38 20 21 15 39 40 18 22 23 41 42 43 24 44 25 45 27 46 28 47 26 48 26 49 50 28 51 52 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -1.7599 -0.4516 0.9668 -0.7715 3.0341 -4.2393 -3.5318 -3.1122 3.7502 -2.6537 3.874 -3.1683 3.8302 1.6474 0.9506 -1.1971 -2.6325 -3.9479 4.3487 4.9055 2.8288 -2.1853 -4.8453 4.9797 2.9028 3.9782 -3.0936 -4.4068 -3.5025 -4.5713 -2.1152 -3.7922 3.2373 4.7519 -2.9927 -2.7523 3.3059 4.7289 1.0955 1.36 4.9632 3.5107 4.9536 5.6988 1.9881 -1.1611 -5.8735 5.8181 2.1237 4.0362 -2.7677 -5.0992 -0.5202 2.3597 0.368 4.3505 1.1482 -0.0426 2.9765 1.7889 0.0099 3.1746 2.1441 0.4493 -1.137 1.2211 2.4277 3.3951 -1.7239 -1.2889 3.2032 -1.2316 -2.1078 -2.9639 -2.1265 -2.2973 -3.1733 -3.2682 -3.7736 -3.3622 3.8858 2.846 1.9764 1.7435 -0.3204 0.321 4.0508 2.321 2.6263 1.6553 2.4203 3.3399 2.7646 3.717 3.9527 -0.4894 -2.0552 -3.2911 -1.815 -2.3724 -3.93 -4.0983 -4.7372 -4.0052 1.0163 -0.505 -1.3979 0.6146 -0.6839 0.4902 0.8774 1.7558 -1.2466 -0.3599 -0.0227 1.0677 -0.2809 -0.82 -0.2268 -0.0212 0.143 -0.0451 -0.9958 0.6024 -0.2671 -0.3406 -0.7424 1.4994 0.6299 1.5132 -1.0272 -1.2266 1.4904 0.5524 2.1727 2.6164 -2.159 -1.5676 -0.9247 -1.0407 0.7778 0.4532 0.8585 -0.6698 -1.7888 -1.4762 -0.4759 0.5982 -0.9529 -0.1891 -0.9038 2.1857 0.6396 2.211 -1.41 -1.763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034C1FA100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.3161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11552529 35 18272943725405162097 12107183 9 18194122910800561018 12422481 6 17615159610235723809 12633257 1 18127425461602371824 12978246 48 18193564367330636970 13004483 165 18411136939864147861 13692114 37 18050835625528397141 13911987 19 17610352910360485228 14100547 121 18268149747438656609 15001296 14 18409169930388822787 15250474 111 18409450267446898964 15968369 26 17114907529383211739 16728300 4 17680431040102615107 17818456 19 18266744588504994423 20621476 51 18411413982007419187 20775530 9 17913775187438953327 21133410 171 17834910413149531750 21703447 108 18057033834060351529 229767 44 17978228262126372459 23559900 14 17839177764485390793 3246872 21 18124312971843602942 463206 1 18263928915510511995 5085150 59 17831284009495437849 6438754 60 18196648725781844231 653340 110 18340757157662854890 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.51 11.53 6.25 1.37 4.29 1.62 0.23 -6.7 0.61 -1.74 -0.16 0.17 -0.31 -4.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1151.179 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.2 Conformer RMSD 7 2012.01.18 1.6 Diverse Conformer ID List 6 2012.02.08 2 7 3 38 30 67 68 21 71 48 42 43 49 44 47 61 75 23 31 54 50 25 52 16 53 41 19 26 8 40 5 74 6 9 10 33 22 20 32 15 11 35 39 37 34 24 18 27 64 45 60 72 73 1 62 69 29 57 63 12 46 56 55 66 58 13 4 36 70 14 65 28 59 51 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.06 11 0.3 12 0.2 13 -0.14 14 0.57 15 0.34 16 0.66 17 0.04 18 0.23 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 -0.57 8 0.18 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 12 17 18 rings 6 13 20 21 24 25 26 rings 6 17 18 22 23 27 28 rings 28 0 0 0 0 0 0 0 1 2